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DOE OSTI2021

Analysis of mobility data to build contact networks for COVID-19

As social distancing policies and recommendations went into effect in response to COVID-19, people made rapid changes to the places they visit. These changes are clearly seen in mobility data, which records foot traffic using location trackers in cell phones. While mobility data is often used to extract the number of customers that visit a particular business or business type, it is the frequency and duration of concurrent occupancy at those sites that governs transmission. Understanding the way people interact at different locations can help target policies and inform contact tracing and prevention strategies. This paper outlines methods to extract interactions from mobility data and build networks that can be used in epidemiological models. Several measures of interaction are extracted: interactions between people, the cumulative interactions for a single person, and cumulative interactions that occur at particular businesses. Network metrics are computed to identify structural trends which show clear changes based on the timing of stay-at-home orders. Measures of interaction and structural trends in the resulting networks can be used to better understand potential spreading events, the percent of interactions that can be classified as close contacts, and the impact of policy choices to control transmission.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Assessing individual movement, habitat use, and behavior of non-breeding marine birds in relation to prey availability in the US Atlantic

Resource availability is a key factor driving marine bird movements and distributions, but direct information on prey availability is difficult to obtain at relevant scales. We present novel methods for describing multi-scale trophic associations, combining movement analyses of marine birds with estimates of forage fish surface aggregations from digital aerial survey data and species occupancy from bottom trawl survey data. We analyzed satellite telemetry data from northern gannets Morus bassanus , red-throated loons Gavia stellata , and long-tailed ducks Clangula hyemalis in the US Atlantic during the non-breeding period. Using discrete-time hidden Markov models to distinguish area-restricted (i.e. putative foraging) from transit movements, we examined how environmental factors influence movement, and how forage fish species distributions and surface aggregations influence habitat use by gannets and loons that have greater dietary reliance. Our results suggest that chlorophyll a concentration significantly affected movement behavior across species, highlighting the importance of higher-productivity areas around estuaries during colder months when regional productivity is low. Though variable across species and seasons, spatial cross-correlation analysis revealed that herring species (Family Clupeidae), including Atlantic menhaden Brevoortia tyrannus , may be important resources; it also showed positive spatial correlations with forage fish aggregations. This suggests that prey patch dynamics and factors driving aggregation formation may be as important as species composition. However, spatial patterns were generally low (<0.3), suggesting a mismatch in spatiotemporal resolution, exemplifying the challenges in quantifying trophic relationships in marine systems. Disentangling predator-prey relationships is critical to understanding the mechanisms driving marine bird behavior in rapidly changing marine systems.

Environmental Sciences & Ecology↗

NASA NTRS2010

Visual Impairment/Intracranial Pressure Risk Assessment

Since 2006 there have been 6 reported cases of altered visual acuity and intracranial pressure (ICP) in long duration astronauts. In order to document this risk and develop an integrated approach to its mitigation, the NASA Space Life Sciences Directorate (SLSD) and Human Research Program (HRP) have chosen to use the Human System Risk Board (HSRB) and the risk management analysis tool (RMAT). The HSRB is the venue in which the stakeholders and customers discuss and vet the evidence and the RMAT is the tool that facilitates documentation and comparison of the evidence across mission profiles as well as identification of risk factors, and documentation of mitigation strategies. This process allows for information to be brought forward and dispositioned so that it may be properly incorporated into the RMAT and contribute to the design of the research and mitigation plans. The evidence thus far has resulted in the identification of a visual impairment/intracranial pressure (VIIP) project team, updating of both short and long duration medical requirements designed to assess visual acuity, and a research plan to characterize this issue further. In order to understand this issue more completely, a plan to develop an Accelerated Research Collaboration (ARC) has been approved by the HSRB. The ARC is a novel research model pioneered by the Myelin Repair Foundation. It is a patient centered research model that brings together researchers and clinicians, under the guidance of a scientific advisory panel, to collaborate and produce results much quickly than accomplished through traditional research models. The data and evidence from the updated medical requirements and the VIIP ARC will be reviewed at the HSRB on a regular basis. Each review package presented to the HSRB will include an assessment and recommendation with respect to continuation of research, countermeasure development, occupational surveillance modalities, selection criteria, etc. This process will determine the course of the VIIP project and ultimately how SLSD and HRP mitigate this emerging human health and performance risk.

Fogarty, Jennifer A.↗

NASA NTRS2017

Medical Support for ISS Crewmember Training in Star City, Russia

Medical support of spaceflight training operations across international lines is a unique circumstance with potential applications to other aerospace medicine support scenarios. KBRwyle's Star City Medical Support Group (SCMSG) has fulfilled this role since the Mir-Shuttle era, with extensive experience and updates to share with the greater AsMA community. OVERVIEW: The current Soyuz training flow for assigned ISS crewmembers takes place in Star City, Russia. Soyuz training flow involves numerous activities that pose potential physical and occupational risks to crewmembers, including centrifuge runs and pressurized suit simulations at ambient and hypobaric pressures. In addition, Star City is a relatively remote location in a host nation with variable access to reliable, Western-standard medical care. For these reasons, NASA's Human Health & Performance contract allocates full-time physician support to assigned ISS crewmembers training in Star City. The Star City physician also treats minor injuries and illnesses as needed for both long- and short-term NASA support personnel traveling in the area, while working to develop and maintain relationships with local health care resources in the event of more serious medical issues that cannot be treated on-site. The specifics of this unique scope of practice will be discussed. SIGNIFICANCE: ISS crewmembers training in Star City are at potential physical and occupational risk of trauma or dysbarism during nominal Soyuz training flow, requiring medical support from an on-duty aerospace medicine specialist. This support maintains human health and performance by preserving crewmember safety and well-being for mission success; sharing information regarding this operational model may contribute to advances in other areas of international, military, and civilian operational aerospace medicine.

Chough, Natacha↗

NASA NTRS2017

Medical Support for ISS Crewmember Training in Star City, Russia

Chough, Natacha↗

DOE OSTI2021

An overview of data tools for representing and managing building information and performance data

Building information modeling (BIM) has been widely adopted for representing and exchanging building data across disciplines during building design and construction. However, BIM's use in the building operation phase is limited. With the increasing deployment of low-cost sensors and meters, as well as affordable digital storage and computing technologies, growing volumes of data have been collected from buildings, their energy services systems, and occupants. Such data are crucial to help decision makers understand what, how, and when energy is consumed in buildings—a critical step to improving building performance for energy efficiency, demand flexibility, and resilience. However, practical analyses and use of the collected data are very limited due to various reasons, including poor data quality, ad-hoc representation of data, and lack of data science skills. To unlock value from building data, there is a strong need for a toolchain to curate and represent building information and performance data in common standardized terminologies and schemas, to enable interoperability between tools and applications. This study selected and reviewed 24 data tools based on common use cases of data across the building life cycle, from design to construction, commissioning, operation, and retrofits. The selected data tools are grouped into three categories: (1) data dictionary or terminology, (2) data ontology and schemas, and (3) data platforms. The data are grouped into ten typologies covering most types of data collected in buildings. This study resulted in five main findings: (1) most data representation tools can represent their intended data typologies well, such as Green Button for smart meter data and Brick schema for metadata of sensors in buildings and HVAC systems, but none of the tools cover all ten types of data; (2) there is a need for data schemas to represent the basis of design data and metadata of occupant data; (3) standard terminologies such as those defined in BEDES are only adopted in a few data tools; (4) integrating data across various stages in the building life cycle remains a challenge; and (5) most data tools were developed and maintained by different parties for different purposes, their flexibility and interoperability can be improved to support broader use cases. Finally, recommendations for future research on building data tools are provided for the data and buildings community based on the FAIR principles to make data Findable, Accessible, Interoperable, and Reusable.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

A deep redox proteome profiling workflow and its application to skeletal muscle of a Duchenne Muscular Dystrophy model

Perturbation to the redox state accompanies many diseases and its effects are viewed through oxidation of biomolecules, including proteins, lipids, and nucleic acids. The thiol groups of protein cysteine residues undergo an array of redox post-translational modifications (PTMs) that are important for regulation of protein and pathway function. To better understand what proteins are redox regulated following a perturbation, it is important to be able to comprehensively profile protein thiol oxidation at the proteome level. Herein, we report a deep redox proteome profiling workflow and demonstrate its application in measuring the changes in thiol oxidation along with global protein expression in skeletal muscle from mdx mice, a model of Duchenne Muscular Dystrophy (DMD). In depth coverage of the thiol proteome was achieved with >18,000 Cys sites from 5608 proteins in muscle being quantified. Compared to the control group, mdx mice exhibit markedly increased thiol oxidation, where ~2% shift in the median oxidation occupancy was observed. Further, pathway analysis for the redox data revealed that coagulation system and immune-related pathways were among the most susceptible to increased thiol oxidation in mdx mice, whereas protein abundance changes were more enriched in pathways associated with bioenergetics. This study illustrates the importance of deep redox profiling in gaining greater insight into oxidative stress regulation and pathways/processes that are perturbed in an oxidizing environment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Unexpected Hydride: Ce 4 B 2 C 2 H 2.42 , a Stuffed Variant of the Nd 2 BC Structure Type

Ce 4 B 2 C 2 H 2.42 was grown as large crystals from a cerium/copper eutectic flux. The structure was characterized by single-crystal X-ray and neutron diffraction and was found to be a stuffed variant of Nd 2 BC with the addition of two interstitial hydrogen positions. The tetrahedral hydrogen position is fully occupied, while the octahedral position has an occupancy of 42(3)%. Initial synthesis was due to hydrogen contamination of the cerium metal but has been successfully repeated using anthracene as a carbon and hydrogen source. Density of states calculations suggest that the incorporation of hydrogen stabilizes the compound with respect to the nonhydrided model. Magnetic susceptibility data show a complex magnetic ordering at 7.7 K that originates from the localized electron on the Ce 3+ in the structure. The trivalent state is also supported by X-ray photoelectron spectroscopy measurements. Heat capacity and electrical resistivity data show that the phase transition is broad in temperature, which may be due to structural disorder. Furthermore, the large low temperature value of C/T also indicates possible heavy fermion behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Accuracy of HVAC Load Predictions: Validation of EnergyPlus and DOE-2 using FLEXLAB Measurements

The aim of the project reported here was to better understand the level of accuracy of three building energy simulation (BES) engines (‘engines’) — EnergyPlus™, DOE-2.1e, and DOE-2.2 — by identifying and investigating significant deviations between the performance predicted by these engines and actual performance as measured in the FLEXLAB® test facility at Lawrence Berkeley National Laboratory (LBNL). The specific test conditions included some of those prescribed in ANSI/ASHRAE Standard 140 - Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. Detailed measurements of FLEXLAB performance, including indoor temperatures and heat fluxes and air-flow and water flow rates and temperatures in the Heating, Ventilating and Air Conditioning (HVAC) system, together with hourly weather data, were recorded and used in analyzing the simulation results from EnergyPlus v8.8, DOE-2.2 v3.65 and DOE-2.1e v127. These engines are commonly used in the United States for building energy code compliance, federal, state, and utility incentives programs, as well as energy efficient design of new buildings and energy retrofit of existing buildings. Seven conventional overhead mixing ventilation scenarios were tested and each engine was found to have a similar level of agreement with the measurements of space-level heating and sensible cooling loads. These results provide useful information regarding the accuracy of these engines in predicting the cooling and heating load elements of whole building energy performance. This information is intended for practitioners who are concerned about transitioning between simulation tools with different engines and for managers of utility programs leveraging these tools for evaluating and/or projecting measure savings to be incentivized under their programs. The results of the comparisons of simulated and measured performance indicate that the predictions from all three engines are not significantly different. The 24-hour average value of the absolute mean bias indicates the likely magnitude of the error in any particular case. The average mean bias is reduced by cancelation of overprediction in one case by underprediction in another. The daytime absolute mean biases, which may be more important for both energy performance and occupant comfort, are ~6%, presumably because of the greater complexity involved in simulating in the presence of solar radiation. EnergyPlus typically overpredicts the cooling load and/or underpredicts the heating load by ~1.5% and the DOE-2 engines typically underpredict the cooling load by approximately the same amount. The Root Mean Square Error is relatively more sensitive to shorter term variations in the difference between predicted and measured loads; the three engines have similar values, ~10%, suggesting that the uncertainties in their predictions of peak loads may also be similar in magnitude. The implication of these results is that users, both designers and program analysts, can use EnergyPlus, DOE-2.1e, or DOE-2.2 to model conventional commercial buildings equipped with overhead mixing ventilation with a similar level of confidence. Further work is required to better understand the variability in the level of agreement between the engine predictions and FLEXLAB measurements, where a particular engine will agree well with FLEXLAB in some cases and not so well in others and another engine will agree or disagree in different cases. As the sources of this variability are identified and eliminated or reduced significantly, it is recommended that the experimental capabilities and methods developed in the study reported here should be applied to validating heating and cooling load calculations for spaces with different types of furniture and miscellaneous loads. These methods should then be applied to low energy space conditioning systems in EnergyPlus including, in particular, radiant slab and radiant ceiling panel cooling and heating systems and ‘mixed mode’ systems that combine mechanical cooling and natural ventilation systems, focusing on controls, including control of thermal mass. The work reported here addresses the conventional method of heating and cooling occupied spaces; other methods, such as the use of radiant heating and cooling systems have the potential to provide equivalent occupant comfort, or better, with lower energy consumption. These systems are addressed more explicitly in EnergyPlus but there is a need for empirical validation to give users the same level of confidence in modeling these systems that they have, or should have, in modeling conventional systems, based on the results presented here.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

A new dynamic zOnal model with air-diffuser (DOMA) - Application to thermal comfort prediction

A new Dynamic zOnal Model with Air-diffuser (DOMA) was developed. Several case studies were investigated and tested to evaluate and validate this program using measurement data. This new model was integrated into a TRaNsient SYstems Simulation program library and coupled with the multi-zone thermal model. The DOMA/TRNSYS coupled model was then used to predict room temperature distribution over an entire day of a single-zone building. The results show that increasing the heating outputs of the electric floor system, for example, from 75 to 200 W/m 2 , would not effectively improve the indoor thermal comfort, since the thermostat will reach the set point first and then turn off the system before the room gets enough heat and reach a comfortable level. This indicates the importance of selecting an appropriate location and set point for the thermostat when using a floor heating system. This potential thermal comfort issue can only be identified through the two-node model with a dynamic zonal model rather than the conventional PMV model, which thus suggests that for optimizing indoor thermal comfort of a building equipped with a time-sensitive control strategy and/or HVAC system, the TSENS results obtained from the two-node model integrated with DOMA are more appropriate than PMVs.

Construction & Building Technology↗

DOE OSTI2021

mRNA SARS-CoV-2 Immunization Confers Robust Antibody Response in Occupational Healthcare Workers and Fosters Workplace Safety

Immunization against Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is a major step in protecting the healthcare worker beyond standard pandemic precautions and infection control measures. Healthcare workers (HCW) are at high risk for SARS-CoV-2 exposure and infection placing burden on the workplace. Hence, reducing SARS-CoV-2 infection of HCWs serves multiple goals in the occupational health arena. These include protecting the health and safety of the HCW as well as reducing transmission of Coronavirus Disease 2019 (COVID-19) in the clinic and the larger workplace it serves. Furthermore, when HCWs demonstrate appropriate pandemic precautions and health practices, they serve as strategic models for other workers. Here, this modeling represents leadership which can inspire optimism and hope in a workforce beleaguered by the pandemic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Development and Validation of Home Comfort System for Total Performance Deficiency/Fault Detection and Optimal Comfort Control

In this project, we developed and tested a learning-based home thermal model that facilitates the operation of a model predictive control (MPC)-based optimization agent and an automated fault detection and diagnosis (AFDD) agent. The home thermal model was constructed using a two-node resistor-capacitor model. Moreover, two accompanying parameter identification methods were introduced, least-squares and optimization. Based on the home thermal model, the MPC-based optimization agent was developed to optimize residential HVAC operation. Using two FDD methods, the AFDD agent was constructed to detect and diagnose two prevalent residential AC faults, airflow reduction and refrigerant undercharge. The home thermal model, along with the MPC-based optimization agent and AFDD agent, were tested at the Norman Test House, Miami Test House, Pacific Northwest National Laboratory (PNNL) Test House A, and PNNL Test House B. Finally, they were also field tested in nine demonstration homes with real occupants.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2019

Linear Analysis of a Two-Parachute System Undergoing Pendulum Motion

Motion resembling that of a pendulum undergoing large-amplitude oscillation was ob- served during a series of flight tests of an unoccupied Orion Capsule Parachute Assembly System (CPAS) drop-test vehicle. Large excursions away from vertical by the capsule could cause it to strike the ground or ocean at a large angle with respect to vertical, with an undesirable attitude with respect to heading, or with a large horizontal or vertical speed. These conditions are to be avoided because they would endanger the occupants of the capsule in an actual mission. Pendulum motion is intimately related to a parachute’s aerodynamic normal force coefficient, which is a nonlinear function of angle of attack. An analytical investigation of the dynamics of pendulum motion is undertaken with the aid of a simplified model of the physical system and the assumption that the normal force coefficient is a linear function of angle of attack in the neighborhood of a value corresponding to stable equilibrium. The analysis leads to a simple relationship for the location of a pivot point, which provides insights that are consistent with previous studies.

Roithmayr, Carlos M.↗

DOE OSTI2023

The little skate genome and the evolutionary emergence of wing-like fins

Skates are cartilaginous fish whose body plan features enlarged wing-like pectoral fins, enabling them to thrive in benthic environments. However, the molecular underpinnings of this unique trait remain unclear. Here we investigate the origin of this phenotypic innovation by developing the little skate Leucoraja erinacea as a genomically enabled model. Analysis of a high-quality chromosome-scale genome sequence for the little skate shows that it preserves many ancestral jawed vertebrate features compared with other sequenced genomes, including numerous ancient microchromosomes. Combining genome comparisons with extensive regulatory datasets in developing fins—including gene expression, chromatin occupancy and three-dimensional conformation—we find skate-specific genomic rearrangements that alter the three-dimensional regulatory landscape of genes that are involved in the planar cell polarity pathway. Functional inhibition of planar cell polarity signalling resulted in a reduction in anterior fin size, confirming that this pathway is a major contributor to batoid fin morphology. We also identified a fin-specific enhancer that interacts with several hoxa genes, consistent with the redeployment of hox gene expression in anterior pectoral fins, and confirmed its potential to activate transcription in the anterior fin using zebrafish reporter assays. Our findings underscore the central role of genome reorganization and regulatory variation in the evolution of phenotypes, shedding light on the molecular origin of an enigmatic trait.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Challenges and Opportunities Specific to Microreactors: Compact and Light-Weight Shielding During Operation and Transportation

The problem of designing a shield for a mobile microreactor has been addressed. The principal challenges encountered in this endeavor are the dual goals of increasing radiation protection and decreasing weight. It is recognized that these two goals are contradictory. Increasing shielding naturally increases weight. Conversely, decreasing weight naturally calls for decreasing material inventory, including possibly decreasing shield mass. The operational and regulatory drivers for shielding and transportation constraints are identified and summarized. The main constraints pertain to volume, mass, radiation dose, material feasibility and availability, and decommissioning expectations. The latter are limits on residual contamination and dose rates after the reactor is removed. Progress toward solving the challenge of shielding a transportable microreactor is made by considering a tungsten tetraboride (WB4) shell surrounding the reactor vessel. The shield and a generic microreactor were modeled using the MCNP code. It was determined that the presence of a 16-cm-thick WB4 shield reduces the dose equivalent rate during operations to 3.6 mrem/h just outside of a concrete vault and dome and soil berm surrounding the reactor, which is very near the occupational dose rate limits. Without the WB4 layer, the dose rate at the same location outside the berm would be 120 mrem/h. Most importantly, the presence of the WB4 shield substantially protects the surrounding concrete and soil from activation, thus decreasing the duration of administrative control for the site following removal of the reactor from 16 to 3.4 years. At that point, the site may be decommissioned and returned to unrestricted public access. A limitation on the incorporation of a WB4 shield as an intrinsic component of a microreactor is that it results in a design that is transportable only by using the largest road conveyances and that the load would require special permits for transit through the U.S. highway system. New directions for further improvements and possibly more effective solutions to the shielding problem of a mobile microreactor are discussed in the conclusion section.

Microreactor↗

DOE OSTI2022

Simulation of Stark-broadened Hydrogen Balmer-line Shapes for DA White Dwarf Synthetic Spectra

Abstract White dwarfs (WDs) are useful across a wide range of astrophysical contexts. The appropriate interpretation of their spectra relies on the accuracy of WD atmosphere models. One essential ingredient of atmosphere models is the theory used for the broadening of spectral lines. To date, the models have relied on Vidal et al., known as the unified theory of line broadening (VCS). There have since been advancements in the theory; however, the calculations used in model atmosphere codes have only received minor updates. Meanwhile, advances in instrumentation and data have uncovered indications of inaccuracies: spectroscopic temperatures are roughly 10% higher and spectroscopic masses are roughly 0.1 M ⊙ higher than their photometric counterparts. The evidence suggests that VCS-based treatments of line profiles may be at least partly responsible. Gomez et al. developed a simulation-based line-profile code Xenomorph using an improved theoretical treatment that can be used to inform questions around the discrepancy. However, the code required revisions to sufficiently decrease noise for use in model spectra and to make it computationally tractable and physically realistic. In particular, we investigate three additional physical effects that are not captured in the VCS calculations: ion dynamics, higher-order multipole expansion, and an expanded basis set. We also implement a simulation-based approach to occupation probability. The present study limits the scope to the first three hydrogen Balmer transitions (H α , H β , and H γ ). We find that screening effects and occupation probability have the largest effects on the line shapes and will likely have important consequences in stellar synthetic spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2010

Analysis of a Hypergolic Propellant Explosion During Processing of Launch Vehicles in the VAB

NASA is developing launch vehicles to support missions to Low Earth Orbit (LEO), the moon and deep space. Whether manned or unmanned, the vehicle components will likely be integrated in the Vehicle Assembly Building (VAB) at Kennedy Space Center (KSC) and typically include a fueled spacecraft (SC) that sits on top of one or more stages. The processing of a fueled SC involves hazardous operations when it is brought into the VAB Transfer Aisle and lifted a significant height for mating with lower stages. Accidents resulting from these hazardous operations could impact unrelated personnel working in buildings adjacent to the VAB. Safe separation distances based on the DOD Explosives Standards Quantity-Distance (Q-D) approach result in large IBD arcs. This paper presents site-specific air blast and fragmentation hazard analyses for comparison with the Q-D arcs as well as consequence and risk analyses to provide added information for the decision maker. A new physics-based fragmentation model is presented that includes: a) the development of a primary fragment list (which defines the fragment characteristics) associated with a hypergolic propellant explosion, b) a description of a 3D fragment bounce model, c) the results of probabilistic Monte-Carlo simulations (that include uncertainties in the fragment characteristics) to determine: i) the hazardous fragment density distance, ii) the expected number of wall/roof impacts and penetrations to over 40 buildings adjacent to the VAB, and iii) the risk to building occupants.

Chrostowski, Jon D.↗

DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗